logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ENAMINE-ZINC03503290

 MMsINC code: MMs01477903
Type: Neutral
Formula: C19H14FN3O7S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccccc1C(OCC(=O)Nc1cc([N+](=O)[O-])ccc1F)=
O
InChI:   InChI=1/C19H14FN3O7S2/c20-14-8-7-12(23(26)27)10-16(14)21-17(24)11-30-19(25)13-4-1-2-5-15(13)22-32(28,29)18-6-3-9-31-18/h1-10,22H,11H2,(H,21,24)

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=119.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.465 g/mol  logS: -6.4751  SlogP: 3.3917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646657  Sterimol/B1: 2.27429  Sterimol/B2: 4.14313  Sterimol/B3: 5.15715
  Sterimol/B4: 8.42343  Sterimol/L: 18.0389 
 
 Surface and Volume Properties
  Accessible surface: 697.031  Positive charged surface: 300.908  Negative charged surface: 396.124  Volume: 377.125
  Hydrophobic surface: 471.71  Hydrophilic surface: 225.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.